N-[2-({4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]quinoline-3-carboxamide

• ChemBase ID: 312939
• Molecular Formular: C38H38N4O6
• Molecular Mass: 646.73152
• Monoisotopic Mass: 646.27913496
• SMILES: c1ccc2c(c1)cc(cn2)C(=O)Nc1c(cc(c(c1)OC)OC)C(=O)Nc1ccc(cc1)CCN1Cc2c(CC1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc(C(=O)Nc2ccc(cc2)CCN2CCc3c(C2)cc(c(c3)OC)OC)c(cc1OC)NC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
• InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]quinoline-3-carboxamide
• IUPAC Traditional name: tariquidar
• Synonyms: Tariquidar

Database IDs

• CAS Number: 206873-63-4

CALCULATED PROPERTIES

• Acid pKa: 11.453976
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.912724
• LogD (pH = 7.4): 4.68183
• Log P: 5.678405
• Molar Refractivity: 188.119 cm^3
• Polarizability: 71.67751 Å^3
• Polar Surface Area: 111.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: P-gp

Product Information

• Salt Data: Free Base